21048 <common-name>Ioxilan</common-name> <description nil="true"/> <cas>107793-72-6</cas> <pubchem-id>3743</pubchem-id> <chemical-formula>C18H24I3N3O8</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T06:38:56Z</created-at> <updated-at type="dateTime">2026-05-14T19:02:46Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB09135</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCCO)=C1I</moldb-smiles> <moldb-formula>C18H24I3N3O8</moldb-formula> <moldb-inchi>InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)</moldb-inchi> <moldb-inchikey>UUMLTINZBQPNGF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">791.116</moldb-average-mass> <moldb-mono-mass type="decimal">790.86975</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>3612</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM019943</chemdb-id> <dsstox-id>DTXSID0048717</dsstox-id> <toxcast-id>48717</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007847</susdat-id> <iupac>N1-(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-N3-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide</iupac> <moldb-polar-surface-area>179.66</moldb-polar-surface-area> <moldb-refractivity>142.87649999999996</moldb-refractivity> <moldb-polarizability>57.05098868005005</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>11.736321602491788</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.661769434150305</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>-2.51</moldb-alogps-logp> <moldb-alogps-logs>-3.15</moldb-alogps-logs> <moldb-alogps-solubility>5.59e-01 g/l</moldb-alogps-solubility> </compound>